Compound Detail
CHEMBL472992
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O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL472992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUWUJOOCFWTFJN-YJNKXOJESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
-0.15
ALogP
6
HBA
1
HBD
64.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 309.0 | nM | 6.51 | Inhibition of human recombinant DPP4 | 19275964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19275964 | 10.1016/j.bmcl.2009.02.041 | MDCK | 2 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 4 | 1 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 2 | 1 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine